(2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid

C19H31BrO3 — CID 57203833

IUPAC(2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid
SMILESC[C@H](CCC[C@](C)(O)C(=O)O)[C@H]1CCC2C(=CBr)CCC[C@@]21C
InChIInChI=1S/C19H31BrO3/c1-13(6-4-11-19(3,23)17(21)22)15-8-9-16-14(12-20)7-5-10-18(15,16)2/h12-13,15-16,23H,4-11H2,1-3H3,(H,21,22)/t13-,15-,16?,18-,19+/m1/s1
InChIKeyBBQMJICBHWMBCC-YUQGGSKISA-N
MW387.36 g/mol
LogP5.12
Rot. Bonds6

About (2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid

(2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid (PubChem CID 57203833) has the molecular formula C19H31BrO3 and a molecular weight of 387.36 g/mol. Its IUPAC name is (2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid.

Molecular Properties

Compound Name(2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid
PubChem CID57203833
Molecular FormulaC19H31BrO3
Molecular Weight387.36 g/mol
Exact Mass386.15
IUPAC Name(2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid
SMILESC[C@H](CCC[C@](C)(O)C(=O)O)[C@H]1CCC2C(=CBr)CCC[C@@]21C
InChIInChI=1S/C19H31BrO3/c1-13(6-4-11-19(3,23)17(21)22)15-8-9-16-14(12-20)7-5-10-18(15,16)2/h12-13,15-16,23H,4-11H2,1-3H3,(H,21,22)/t13-,15-,16?,18-,19+/m1/s1
InChIKeyBBQMJICBHWMBCC-YUQGGSKISA-N
XLogP5.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.36
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid?
The IUPAC name of (2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid (CID 57203833) is (2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid.
What is the SMILES notation for (2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid?
The canonical SMILES for (2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid is C[C@H](CCC[C@](C)(O)C(=O)O)[C@H]1CCC2C(=CBr)CCC[C@@]21C.
What is the InChIKey of (2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid?
The InChIKey is BBQMJICBHWMBCC-YUQGGSKISA-N. The full InChI is InChI=1S/C19H31BrO3/c1-13(6-4-11-19(3,23)17(21)22)15-8-9-16-14(12-20)7-5-10-18(15,16)2/h12-13,15-16,23H,4-11H2,1-3H3,(H,21,22)/t13-,15-,16?,18-,19+/m1/s1.
What are the key properties of (2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid?
(2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid has a molecular weight of 387.36 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid is sourced from PubChem (CID 57203833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).